3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
-1.8784 1.2315 -0.0992 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8807 -0.5914 0.7355 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6974 -2.6254 0.3991 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9423 1.6415 -0.1299 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2311 1.7298 -0.1313 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1346 0.4145 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6894 0.1501 0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5846 -0.6055 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5957 0.7752 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9484 -0.9992 0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6557 -1.2677 0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8347 -0.5112 0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7228 0.3442 -1.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5626 1.7701 0.6315 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5492 1.5625 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7601 0.8706 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1455 -1.1360 0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2541 -0.3974 0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2047 1.0639 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7226 -3.4202 -0.7812 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3386 -1.9998 0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8094 0.4870 -1.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2723 1.1018 -2.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5381 -0.6412 -1.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6542 1.8644 0.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1496 2.6209 0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2139 1.8334 1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4999 2.6358 -0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5931 -0.5446 1.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2243 -2.2075 0.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2331 -0.8595 0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2147 -3.3094 -1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5678 -3.1501 -1.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8303 -4.4678 -0.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 6 1 0 0 0 0
2 29 1 0 0 0 0
3 11 1 0 0 0 0
3 20 1 0 0 0 0
4 16 1 0 0 0 0
4 19 1 0 0 0 0
5 19 2 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 10 2 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 15 1 0 0 0 0
10 21 1 0 0 0 0
11 12 2 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
13 22 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 16 2 0 0 0 0
15 28 1 0 0 0 0
17 18 2 0 0 0 0
17 30 1 0 0 0 0
18 19 1 0 0 0 0
18 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2-hydroxypropan-2-yl)-4-methoxyfuro[3,2-g]chromen-7-one
4.2 InChl
InChI=1S/C15H14O5/c1-15(2,17)12-6-9-11(19-12)7-10-8(14(9)18-3)4-5-13(16)20-10/h4-7,17H,1-3H3
4.3 InChlKey
XCLWLMIHAUZKOM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C1=CC2=C(O1)C=C3C(=C2OC)C=CC(=O)O3)O
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
